PDR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C18 | sing | 1.74Å | 1.75Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | N6 | sing | 1.33Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.47Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | N9 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C4 | O23 | sing | 1.36Å | 1.41Å | |
| C5 | N6 | doub | 1.32Å | 1.36Å | Aromatic |
| C5 | O21 | sing | 1.36Å | 1.40Å | |
| C7 | C8 | doub | 1.36Å | 1.43Å | Aromatic |
| C7 | C13 | sing | 1.48Å | 1.52Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.40Å | Aromatic |
| N9 | C20 | sing | 1.46Å | 1.47Å | |
| C10 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C10 | C14 | sing | 1.46Å | 1.41Å | Aromatic |
| C10 | C18 | sing | 1.40Å | 1.49Å | Aromatic |
| C11 | N12 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | N17 | sing | 1.33Å | 1.39Å | Aromatic |
| N12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.44Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
| C16 | N17 | doub | 1.32Å | 1.37Å | Aromatic |
| O21 | C22 | sing | 1.43Å | 1.44Å | |
| O23 | C24 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C18 | C10 | 121.1° | 121.0° |
| CL | C18 | C15 | 118.5° | 121.0° |
| C2 | C1 | N6 | 122.6° | 120.7° |
| C2 | C1 | C7 | 110.0° | 105.8° |
| C1 | C2 | C3 | 118.4° | 119.1° |
| C1 | C2 | N9 | 110.0° | 107.6° |
| N6 | C1 | C7 | 127.4° | 133.5° |
| C1 | N6 | C5 | 119.2° | 121.4° |
| C1 | C7 | C8 | 102.6° | 106.8° |
| C1 | C7 | C13 | 127.5° | 126.6° |
| C3 | C2 | N9 | 131.6° | 133.3° |
| C2 | C3 | C4 | 120.3° | 118.4° |
| C2 | C3 | H3 | 119.9° | 120.9° |
| C2 | N9 | C8 | 105.2° | 110.1° |
| C2 | N9 | C20 | 128.1° | 124.9° |
| C3 | C4 | C5 | 117.7° | 119.5° |
| C3 | C4 | O23 | 123.4° | 120.3° |
| C4 | C3 | H3 | 119.9° | 120.8° |
| C5 | C4 | O23 | 119.0° | 120.3° |
| C4 | C5 | N6 | 121.8° | 121.0° |
| C4 | C5 | O21 | 119.3° | 119.5° |
| C4 | O23 | C24 | 116.8° | 117.0° |
| N6 | C5 | O21 | 118.9° | 119.5° |
| C5 | O21 | C22 | 112.6° | 117.0° |
| C8 | C7 | C13 | 129.9° | 126.6° |
| C7 | C8 | N9 | 112.2° | 109.7° |
| C7 | C8 | H8 | 123.9° | 125.2° |
| C7 | C13 | N12 | 119.7° | 125.2° |
| C7 | C13 | C14 | 123.6° | 125.3° |
| C8 | N9 | C20 | 126.7° | 125.0° |
| N9 | C8 | H8 | 123.9° | 125.1° |
| N9 | C20 | H20 | 109.5° | 109.5° |
| N9 | C20 | H20A | 109.5° | 109.5° |
| N9 | C20 | H20B | 109.4° | 109.5° |
| C11 | C10 | C14 | 110.7° | 106.5° |
| C11 | C10 | C18 | 116.1° | 119.4° |
| C10 | C11 | N12 | 111.4° | 107.3° |
| C10 | C11 | N17 | 123.5° | 119.8° |
| C14 | C10 | C18 | 133.3° | 134.1° |
| C10 | C14 | C13 | 99.2° | 106.8° |
| C10 | C14 | H14 | 130.4° | 126.6° |
| C10 | C18 | C15 | 120.4° | 118.0° |
| N12 | C11 | N17 | 125.1° | 132.9° |
| C11 | N12 | C13 | 102.0° | 110.0° |
| C11 | N12 | HN12 | 129.0° | 125.0° |
| C11 | N17 | C16 | 119.7° | 121.7° |
| N12 | C13 | C14 | 116.7° | 109.5° |
| C13 | N12 | HN12 | 129.0° | 125.0° |
| C13 | C14 | H14 | 130.4° | 126.6° |
| C16 | C15 | C18 | 117.7° | 119.4° |
| C15 | C16 | N17 | 122.6° | 121.6° |
| C16 | C15 | H15 | 121.1° | 120.3° |
| C15 | C16 | H16 | 118.7° | 119.2° |
| C18 | C15 | H15 | 121.1° | 120.3° |
| N17 | C16 | H16 | 118.7° | 119.2° |
| O21 | C22 | H22 | 109.5° | 109.5° |
| O21 | C22 | H22A | 109.5° | 109.5° |
| O21 | C22 | H22B | 109.5° | 109.4° |
| O23 | C24 | H24 | 109.5° | 109.5° |
| O23 | C24 | H24A | 109.5° | 109.5° |
| O23 | C24 | H24B | 109.5° | 109.5° |
| H20 | C20 | H20A | 109.4° | 109.4° |
| H20 | C20 | H20B | 109.5° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.5° |
| H22 | C22 | H22A | 109.5° | 109.5° |
| H22 | C22 | H22B | 109.4° | 109.5° |
| H22A | C22 | H22B | 109.5° | 109.5° |
| H24 | C24 | H24A | 109.5° | 109.4° |
| H24 | C24 | H24B | 109.5° | 109.4° |
| H24A | C24 | H24B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C18 | C10 | C11 | 180.0° | 180.0° |
| CL | C18 | C10 | C14 | 0.5° | 0.4° |
| CL | C18 | C10 | C15 | 179.9° | 179.9° |
| CL | C18 | C15 | C16 | 179.9° | 179.6° |
| CL | C18 | C15 | H15 | 0.1° | 0.2° |
| C2 | C1 | N6 | C7 | 179.9° | 179.7° |
| C1 | C2 | C3 | N9 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | N6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C7 | C8 | 0.1° | 0.1° |
| C2 | C1 | C7 | C13 | 179.7° | 180.0° |
| C1 | C2 | N9 | C8 | 0.1° | 0.4° |
| C1 | C2 | N9 | C20 | 179.8° | 180.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| N6 | C1 | C2 | C3 | 0.2° | 0.0° |
| N6 | C1 | C2 | N9 | 179.9° | 180.0° |
| C1 | N6 | C5 | C4 | 0.3° | 0.0° |
| C1 | N6 | C5 | O21 | 179.8° | 180.0° |
| N6 | C1 | C7 | C8 | 179.8° | 179.7° |
| N6 | C1 | C7 | C13 | 0.2° | 0.3° |
| C7 | C1 | C2 | C3 | 179.7° | 179.8° |
| C7 | C1 | C2 | N9 | 0.0° | 0.2° |
| C7 | C1 | N6 | C5 | 179.6° | 179.7° |
| C1 | C7 | C8 | C13 | 179.6° | 180.0° |
| C1 | C7 | C8 | N9 | 0.1° | 0.3° |
| C1 | C7 | C13 | N12 | 179.1° | 40.0° |
| C1 | C7 | C13 | C14 | 0.6° | 140.0° |
| C1 | C7 | C8 | H8 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | O23 | 179.9° | 180.0° |
| C3 | C2 | N9 | C8 | 179.6° | 179.6° |
| C3 | C2 | N9 | C20 | 0.2° | 0.0° |
| N9 | C2 | C3 | C4 | 179.7° | 180.0° |
| C2 | N9 | C8 | C7 | 0.1° | 0.5° |
| C2 | N9 | C8 | C20 | 179.8° | 179.6° |
| N9 | C2 | C3 | H3 | 0.3° | 0.0° |
| C2 | N9 | C8 | H8 | 179.9° | 179.9° |
| C2 | N9 | C20 | H20 | 180.0° | 90.0° |
| C2 | N9 | C20 | H20A | 60.0° | 150.0° |
| C2 | N9 | C20 | H20B | 60.0° | 30.0° |
| C3 | C4 | C5 | O23 | 179.9° | 180.0° |
| C3 | C4 | C5 | N6 | 0.1° | 0.0° |
| C3 | C4 | C5 | O21 | 180.0° | 180.0° |
| C3 | C4 | O23 | C24 | 76.2° | 0.0° |
| C4 | C5 | N6 | O21 | 179.9° | 180.0° |
| C4 | C5 | O21 | C22 | 107.3° | 180.0° |
| C5 | C4 | O23 | C24 | 103.6° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| O23 | C4 | C5 | N6 | 180.0° | 180.0° |
| O23 | C4 | C5 | O21 | 0.1° | 0.0° |
| O23 | C4 | C3 | H3 | 0.1° | 0.0° |
| C4 | O23 | C24 | H24 | 180.0° | 180.0° |
| C4 | O23 | C24 | H24A | 60.0° | 60.0° |
| C4 | O23 | C24 | H24B | 60.0° | 60.0° |
| N6 | C5 | O21 | C22 | 72.8° | 0.0° |
| C5 | O21 | C22 | H22 | 180.0° | 60.0° |
| C5 | O21 | C22 | H22A | 60.0° | 60.1° |
| C5 | O21 | C22 | H22B | 60.0° | 180.0° |
| C7 | C8 | N9 | H8 | 180.0° | 179.7° |
| C7 | C8 | N9 | C20 | 179.9° | 180.0° |
| C8 | C7 | C13 | N12 | 0.4° | 140.0° |
| C8 | C7 | C13 | C14 | 179.9° | 40.0° |
| C13 | C7 | C8 | N9 | 179.7° | 179.7° |
| C7 | C13 | C14 | C10 | 179.6° | 180.0° |
| C7 | C13 | N12 | C11 | 179.4° | 180.0° |
| C7 | C13 | N12 | C14 | 179.7° | 180.0° |
| C13 | C7 | C8 | H8 | 0.3° | 0.1° |
| C7 | C13 | N12 | HN12 | 0.6° | 0.0° |
| C7 | C13 | C14 | H14 | 0.4° | 0.0° |
| C8 | N9 | C20 | H20 | 0.2° | 90.5° |
| C8 | N9 | C20 | H20A | 119.7° | 29.5° |
| C8 | N9 | C20 | H20B | 120.2° | 149.5° |
| C20 | N9 | C8 | H8 | 0.1° | 0.3° |
| N9 | C20 | H20 | H20A | 120.0° | 120.0° |
| N9 | C20 | H20 | H20B | 120.0° | 120.0° |
| N9 | C20 | H20A | H20B | 120.0° | 120.0° |
| C11 | C10 | C14 | C18 | 179.5° | 179.6° |
| C10 | C11 | N12 | N17 | 179.8° | 179.9° |
| C10 | C11 | N12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C14 | C13 | 0.2° | 0.0° |
| C11 | C10 | C18 | C15 | 0.2° | 0.1° |
| C10 | C11 | N17 | C16 | 0.2° | 0.1° |
| C10 | C11 | N12 | HN12 | 179.6° | 179.9° |
| C11 | C10 | C14 | H14 | 179.9° | 180.0° |
| C14 | C10 | C11 | N12 | 0.4° | 0.0° |
| C14 | C10 | C11 | N17 | 179.8° | 180.0° |
| C10 | C14 | C13 | N12 | 0.1° | 0.0° |
| C10 | C14 | C13 | H14 | 180.0° | 180.0° |
| C14 | C10 | C18 | C15 | 179.7° | 179.7° |
| C18 | C10 | C11 | N12 | 180.0° | 179.8° |
| C18 | C10 | C11 | N17 | 0.2° | 0.3° |
| C18 | C10 | C14 | C13 | 179.7° | 179.7° |
| C10 | C18 | C15 | C16 | 0.2° | 0.4° |
| C18 | C10 | C14 | H14 | 0.3° | 0.4° |
| C10 | C18 | C15 | H15 | 179.8° | 179.8° |
| C11 | N12 | C13 | HN12 | 180.0° | 180.0° |
| C11 | N12 | C13 | C14 | 0.3° | 0.0° |
| N12 | C11 | N17 | C16 | 179.9° | 180.0° |
| N17 | C11 | N12 | C13 | 179.8° | 180.0° |
| C11 | N17 | C16 | C15 | 0.3° | 0.3° |
| N17 | C11 | N12 | HN12 | 0.2° | 0.0° |
| C11 | N17 | C16 | H16 | 179.7° | 179.8° |
| N12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C14 | C13 | N12 | HN12 | 179.7° | 180.0° |
| C16 | C15 | C18 | H15 | 180.0° | 179.4° |
| C15 | C16 | N17 | H16 | 180.0° | 179.5° |
| C18 | C15 | C16 | N17 | 0.3° | 0.6° |
| C18 | C15 | C16 | H16 | 179.7° | 180.0° |
| N17 | C16 | C15 | H15 | 179.7° | 180.0° |
| O21 | C22 | H22 | H22A | 120.0° | 120.0° |
| O21 | C22 | H22 | H22B | 120.0° | 120.0° |
| O21 | C22 | H22A | H22B | 120.0° | 120.0° |
| O23 | C24 | H24 | H24A | 120.0° | 120.0° |
| O23 | C24 | H24 | H24B | 120.0° | 120.0° |
| O23 | C24 | H24A | H24B | 120.0° | 120.0° |
| H15 | C15 | C16 | H16 | 0.3° | 0.5° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
| H22 | C22 | H22A | H22B | 119.9° | 120.0° |
| H24 | C24 | H24A | H24B | 120.0° | 119.9° |
